ChemSpider 2D Image | 4-{(3aS,6aS)-4,6-Dioxo-1-phenyl-5-[(1R)-1-phenylethyl]-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazol-3-yl}phenyl acetate | C27H23N3O4

4-{(3aS,6aS)-4,6-Dioxo-1-phenyl-5-[(1R)-1-phenylethyl]-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazol-3-yl}phenyl acetate

  • Molecular FormulaC27H23N3O4
  • Average mass453.489 Da
  • Monoisotopic mass453.168854 Da
  • ChemSpider ID24743810

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{(3aS,6aS)-4,6-Dioxo-1-phenyl-5-[(1R)-1-phenylethyl]-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazol-3-yl}phenyl acetate [ACD/IUPAC Name]
4-{(3aS,6aS)-4,6-Dioxo-1-phenyl-5-[(1R)-1-phenylethyl]-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazol-3-yl}phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-{(3aS,6aS)-4,6-dioxo-1-phényl-5-[(1R)-1-phényléthyl]-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazol-3-yl}phényle [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazole-4,6(1H,5H)-dione, 3-[4-(acetyloxy)phenyl]-3a,6a-dihydro-1-phenyl-5-[(1R)-1-phenylethyl]-, (3aS,6aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 658.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.2±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 128.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 385.32
ACD/KOC (pH 5.5): 2469.04
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 385.34
ACD/KOC (pH 7.4): 2469.17
Polar Surface Area: 79 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 347.1±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement